5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile

C17H18N6O — CID 133466154

IUPAC5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C17H18N6O/c1-11(24)13-6-5-12(9-18)8-16(13)23(2)7-3-4-15-14(10-19)17(20)22-21-15/h5-6,8H,3-4,7H2,1-2H3,(H3,20,21,22)
InChIKeyVEAOPHDTSPQLNV-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.01
Rot. Bonds6

About 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile

5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile (PubChem CID 133466154) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
PubChem CID133466154
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C17H18N6O/c1-11(24)13-6-5-12(9-18)8-16(13)23(2)7-3-4-15-14(10-19)17(20)22-21-15/h5-6,8H,3-4,7H2,1-2H3,(H3,20,21,22)
InChIKeyVEAOPHDTSPQLNV-UHFFFAOYSA-N
XLogP2.01
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile
CID 71862591
5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
CID 71924561
4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
CID 133457850
3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 166223491
3-amino-5-[3-[3-hydroxypropyl(methyl)amino]propyl]-1H-pyrazole-4-carbonitrile
CID 110881537
3-amino-5-[3-[(7-fluoroquinolin-2-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile
CID 71862590
3-amino-5-[3-[(6-methoxypyrazin-2-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile
CID 71922431
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 75399801
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-methoxynaphthalene-2-carboxamide
CID 8929450

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile (CID 133466154) is 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile is CC(=O)c1ccc(C#N)cc1N(C)CCCc1[nH]nc(N)c1C#N.
What is the InChIKey of 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
The InChIKey is VEAOPHDTSPQLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11(24)13-6-5-12(9-18)8-16(13)23(2)7-3-4-15-14(10-19)17(20)22-21-15/h5-6,8H,3-4,7H2,1-2H3,(H3,20,21,22).
What are the key properties of 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile?
5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 133466154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).